Multiscale methods are the most efficient way to address the interlinked spatiotemporal scales encountered in soft matter and molecular liquids. In the literature reported hybrid approaches span from quantum to atomistic, coarse-grained, and continuum length scales. In this article, we present the hybrid coupling of the molecular dynamics (MD) and dissipative particle dynamics (DPD) methods, bridging the micro- and mesoscopic descriptions. The interfacing is performed within the adaptive resolution scheme (AdResS), which is a linear momentum conserving coupling technique. Our methodology is hence suitable to simulate fluids on the micro/mesoscopic scale, where hydrodynamics plays an important role. The presented approach is showcased for water at ambient conditions. The supramolecular coupling is enabled by a recently developed clustering algorithm SWINGER that assembles, disassembles, and reassembles clusters as needed during the course of the simulation. This allows for a seamless coupling between standard atomistic MD and DPD models. The developed framework can be readily applied to various applications in the fields of materials and life sciences, e.g., simulations of phospholipids and polymer melts, or to study the red blood cells behavior in normal and disease states.

中文翻译：

---

自适应分辨率模拟，将原子水与耗散粒子动力学耦合

多尺度方法是解决软物质和分子液体中相互联系的时空尺度的最有效方法。在文献中报道的混合方法涵盖了从量子到原子，粗粒度和连续长度范围。在本文中，我们提出了分子动力学（MD）和耗散粒子动力学（DPD）方法的混合耦合，将微观和介观的描述联系在一起。接口是在自适应分辨率方案（AdResS）中执行的，该方案是一种线性动量守恒耦合技术。因此，我们的方法适合在微观/介观尺度上模拟流体，其中流体动力学起着重要作用。展示了所提出的方法用于环境条件下的水。超分子耦合由最近开发的聚类算法SWINGER启用，该算法在模拟过程中根据需要组装，拆卸和重新组装群集。这允许在标准原子MD和DPD模型之间进行无缝耦合。所开发的框架可以很容易地应用于材料和生命科学领域的各种应用，例如，磷脂和聚合物熔体的模拟，或研究正常和疾病状态下的红细胞行为。